REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3iin_1_A DATA FIRST_RESID 4 DATA SEQUENCE PETRPNHTIY INNLNEKIKK DELKKSLHAI FSRFGQILDI LVSRSLKMRG DATA SEQUENCE QAFVIFKEVS SATNALRSMQ GFPFYDKPMR IQYAKTDSDI IAKMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.313 177.300 0.021 0.000 1.155 4 P CA 0.000 63.112 63.100 0.019 0.000 0.800 4 P CB 0.000 31.712 31.700 0.020 0.000 0.726 5 E N 0.423 120.645 120.200 0.038 0.000 2.366 5 E HA 0.609 4.959 4.350 -0.000 0.000 0.278 5 E C -0.571 176.088 176.600 0.099 0.000 0.923 5 E CA -0.737 55.702 56.400 0.065 0.000 0.761 5 E CB 2.215 31.962 29.700 0.079 0.000 1.231 5 E HN 0.108 nan 8.360 nan 0.000 0.443 6 T N -0.217 114.440 114.554 0.171 0.000 2.850 6 T HA 0.565 4.915 4.350 -0.000 0.000 0.269 6 T C 0.015 174.821 174.700 0.176 0.000 1.075 6 T CA -1.110 61.088 62.100 0.163 0.000 0.987 6 T CB 0.312 69.273 68.868 0.155 0.000 1.889 6 T HN 0.385 nan 8.240 nan 0.000 0.584 7 R N 1.160 121.712 120.500 0.088 0.000 2.514 7 R HA 0.500 4.840 4.340 -0.000 0.000 0.301 7 R C -2.991 173.138 176.300 -0.284 0.000 0.962 7 R CA -2.826 53.235 56.100 -0.065 0.000 0.882 7 R CB -0.255 30.017 30.300 -0.045 0.000 1.143 7 R HN 0.432 nan 8.270 nan 0.000 0.452 8 P HA -0.117 nan 4.420 nan 0.000 0.260 8 P C -0.307 176.699 177.300 -0.490 0.000 1.147 8 P CA 0.927 63.558 63.100 -0.782 0.000 0.758 8 P CB 0.311 31.750 31.700 -0.434 0.000 0.744 9 N N 1.538 119.945 118.700 -0.488 0.000 2.745 9 N HA 0.085 4.825 4.740 -0.000 0.000 0.256 9 N C 0.540 176.062 175.510 0.021 0.000 1.268 9 N CA -0.469 52.514 53.050 -0.112 0.000 0.887 9 N CB 0.773 39.298 38.487 0.064 0.000 1.575 9 N HN 0.288 nan 8.380 nan 0.000 0.496 10 H N 0.092 119.228 119.070 0.109 0.000 2.353 10 H HA 0.030 4.586 4.556 -0.000 0.000 0.300 10 H C 0.241 175.700 175.328 0.217 0.000 1.090 10 H CA 1.626 57.772 56.048 0.163 0.000 1.327 10 H CB 0.254 30.084 29.762 0.114 0.000 1.383 10 H HN 0.358 nan 8.280 nan 0.000 0.508 11 T N 2.221 116.961 114.554 0.311 0.000 2.889 11 T HA 0.416 4.766 4.350 -0.000 0.000 0.291 11 T C 0.273 175.157 174.700 0.306 0.000 0.995 11 T CA -0.547 61.718 62.100 0.275 0.000 1.092 11 T CB 1.019 70.032 68.868 0.242 0.000 0.954 11 T HN 0.224 nan 8.240 nan 0.000 0.506 12 I N 0.130 120.841 120.570 0.235 0.000 2.465 12 I HA 0.532 4.702 4.170 -0.000 0.000 0.291 12 I C -0.904 175.246 176.117 0.056 0.000 1.014 12 I CA -1.469 59.907 61.300 0.127 0.000 1.093 12 I CB 1.313 39.293 38.000 -0.033 0.000 1.267 12 I HN 0.541 nan 8.210 nan 0.000 0.431 13 Y N 7.003 127.247 120.300 -0.094 0.000 2.404 13 Y HA 0.649 5.199 4.550 -0.000 0.000 0.344 13 Y C -0.712 175.005 175.900 -0.305 0.000 0.995 13 Y CA -0.216 57.700 58.100 -0.306 0.000 1.201 13 Y CB 0.717 39.086 38.460 -0.153 0.000 1.151 13 Y HN 0.523 nan 8.280 nan 0.000 0.517 14 I N 7.587 127.665 120.570 -0.819 0.000 2.433 14 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 14 I C -0.960 174.714 176.117 -0.739 0.000 1.001 14 I CA -0.763 60.169 61.300 -0.613 0.000 1.119 14 I CB 1.574 39.294 38.000 -0.465 0.000 1.289 14 I HN 0.688 nan 8.210 nan 0.000 0.438 15 N N 4.278 122.695 118.700 -0.472 0.000 2.902 15 N HA 0.308 5.047 4.740 -0.000 0.000 0.268 15 N C -0.616 174.807 175.510 -0.145 0.000 1.450 15 N CA -1.090 51.761 53.050 -0.331 0.000 0.819 15 N CB 0.830 39.140 38.487 -0.294 0.000 1.540 15 N HN 0.672 nan 8.380 nan 0.000 0.545 16 N N -0.520 118.131 118.700 -0.083 0.000 2.568 16 N HA -0.177 4.563 4.740 -0.000 0.000 0.277 16 N C -1.520 173.993 175.510 0.005 0.000 1.200 16 N CA 0.297 53.332 53.050 -0.026 0.000 0.702 16 N CB -0.666 37.816 38.487 -0.009 0.000 0.889 16 N HN 0.522 nan 8.380 nan 0.000 0.546 17 L N 0.950 122.183 121.223 0.016 0.000 2.301 17 L HA 0.430 4.770 4.340 -0.000 0.000 0.249 17 L C 0.507 177.416 176.870 0.065 0.000 1.069 17 L CA -0.959 53.931 54.840 0.083 0.000 0.865 17 L CB 1.061 43.178 42.059 0.098 0.000 1.467 17 L HN 0.234 nan 8.230 nan 0.000 0.419 18 N N 1.261 120.016 118.700 0.092 0.000 2.431 18 N HA 0.010 4.750 4.740 -0.000 0.000 0.265 18 N C -0.567 174.926 175.510 -0.030 0.000 1.184 18 N CA 0.299 53.359 53.050 0.017 0.000 0.943 18 N CB 0.703 39.182 38.487 -0.013 0.000 1.080 18 N HN 0.547 nan 8.380 nan 0.000 0.477 19 E N 2.863 123.047 120.200 -0.028 0.000 2.338 19 E HA 0.055 4.405 4.350 -0.000 0.000 0.231 19 E C 0.050 176.623 176.600 -0.046 0.000 1.231 19 E CA 0.016 56.397 56.400 -0.032 0.000 1.490 19 E CB 0.489 30.178 29.700 -0.018 0.000 1.360 19 E HN 0.426 nan 8.360 nan 0.000 0.435 20 K N -0.378 119.975 120.400 -0.078 0.000 2.504 20 K HA 0.192 4.512 4.320 -0.000 0.000 0.203 20 K C 0.081 176.617 176.600 -0.107 0.000 1.350 20 K CA -0.100 56.139 56.287 -0.080 0.000 0.953 20 K CB 0.776 33.231 32.500 -0.075 0.000 1.243 20 K HN 0.013 nan 8.250 nan 0.000 0.534 21 I N 2.732 123.197 120.570 -0.175 0.000 2.618 21 I HA -0.028 4.142 4.170 -0.000 0.000 0.284 21 I C 0.205 176.263 176.117 -0.098 0.000 1.146 21 I CA 0.199 61.383 61.300 -0.194 0.000 1.425 21 I CB 0.451 38.223 38.000 -0.379 0.000 1.383 21 I HN -0.038 nan 8.210 nan 0.000 0.562 22 K N 5.317 125.678 120.400 -0.065 0.000 2.230 22 K HA 0.030 4.350 4.320 -0.000 0.000 0.253 22 K C 1.190 177.781 176.600 -0.015 0.000 1.008 22 K CA -0.365 55.903 56.287 -0.032 0.000 0.910 22 K CB 0.580 33.068 32.500 -0.020 0.000 0.994 22 K HN 0.480 nan 8.250 nan 0.000 0.495 23 K N 1.257 121.654 120.400 -0.005 0.000 2.032 23 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 23 K C 0.874 177.481 176.600 0.013 0.000 1.048 23 K CA 1.837 58.127 56.287 0.006 0.000 0.927 23 K CB 0.082 32.585 32.500 0.006 0.000 0.712 23 K HN 0.480 nan 8.250 nan 0.000 0.441 24 D N 0.193 120.598 120.400 0.009 0.000 2.312 24 D HA -0.126 4.514 4.640 -0.000 0.000 0.211 24 D C 1.600 177.912 176.300 0.021 0.000 0.964 24 D CA 0.855 54.862 54.000 0.011 0.000 0.877 24 D CB 0.242 41.045 40.800 0.006 0.000 0.924 24 D HN 0.450 nan 8.370 nan 0.000 0.515 25 E N -0.175 120.038 120.200 0.022 0.000 2.127 25 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 25 E C 1.927 178.571 176.600 0.073 0.000 0.964 25 E CA -0.101 56.322 56.400 0.038 0.000 0.832 25 E CB 0.204 29.911 29.700 0.013 0.000 0.790 25 E HN 0.013 nan 8.360 nan 0.000 0.465 26 L N 1.570 122.829 121.223 0.060 0.000 2.217 26 L HA -0.062 4.278 4.340 -0.000 0.000 0.211 26 L C 1.914 178.871 176.870 0.145 0.000 1.107 26 L CA 1.511 56.421 54.840 0.117 0.000 0.783 26 L CB -0.069 42.032 42.059 0.070 0.000 0.919 26 L HN -0.048 nan 8.230 nan 0.000 0.442 27 K N -0.621 119.834 120.400 0.092 0.000 2.097 27 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 27 K C 1.832 178.506 176.600 0.123 0.000 1.050 27 K CA 1.391 57.729 56.287 0.085 0.000 0.938 27 K CB -0.015 32.513 32.500 0.047 0.000 0.718 27 K HN 0.297 nan 8.250 nan 0.000 0.442 28 K N -0.101 120.370 120.400 0.118 0.000 2.400 28 K HA 0.078 4.398 4.320 -0.000 0.000 0.194 28 K C 1.592 178.324 176.600 0.219 0.000 1.033 28 K CA 0.422 56.787 56.287 0.130 0.000 1.021 28 K CB 0.481 33.023 32.500 0.070 0.000 0.808 28 K HN -0.080 nan 8.250 nan 0.000 0.505 29 S N 0.787 116.655 115.700 0.280 0.000 2.562 29 S HA 0.123 4.593 4.470 -0.000 0.000 0.221 29 S C 1.348 176.274 174.600 0.544 0.000 0.975 29 S CA 0.522 58.982 58.200 0.434 0.000 0.918 29 S CB 0.155 63.695 63.200 0.565 0.000 0.772 29 S HN 0.191 nan 8.310 nan 0.000 0.531 30 L N -0.724 120.724 121.223 0.374 0.000 2.781 30 L HA 0.305 4.645 4.340 -0.000 0.000 0.245 30 L C 1.839 178.890 176.870 0.302 0.000 1.118 30 L CA 0.204 55.224 54.840 0.300 0.000 0.918 30 L CB -0.085 42.001 42.059 0.045 0.000 1.246 30 L HN 0.237 nan 8.230 nan 0.000 0.526 31 H N 0.802 119.976 119.070 0.172 0.000 2.299 31 H HA -0.049 4.507 4.556 -0.000 0.000 0.302 31 H C 2.172 177.583 175.328 0.139 0.000 1.078 31 H CA 1.950 58.073 56.048 0.125 0.000 1.323 31 H CB 0.341 30.154 29.762 0.085 0.000 1.381 31 H HN 0.233 nan 8.280 nan 0.000 0.498 32 A N -0.145 122.804 122.820 0.215 0.000 1.930 32 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 32 A C 2.261 179.863 177.584 0.030 0.000 1.176 32 A CA 1.232 53.335 52.037 0.110 0.000 0.632 32 A CB -0.434 18.645 19.000 0.132 0.000 0.819 32 A HN 0.411 nan 8.150 nan 0.000 0.445 33 I N -1.751 118.857 120.570 0.062 0.000 2.286 33 I HA -0.102 4.067 4.170 -0.000 0.000 0.245 33 I C 0.487 176.464 176.117 -0.233 0.000 1.104 33 I CA 1.036 62.260 61.300 -0.126 0.000 1.397 33 I CB -0.202 37.715 38.000 -0.138 0.000 1.072 33 I HN 0.254 nan 8.210 nan 0.000 0.417 34 F N 0.217 120.232 119.950 0.108 0.000 2.753 34 F HA 0.189 4.716 4.527 -0.000 0.000 0.314 34 F C 1.495 177.485 175.800 0.317 0.000 1.215 34 F CA -0.154 58.055 58.000 0.349 0.000 1.243 34 F CB -0.144 39.006 39.000 0.250 0.000 1.400 34 F HN -0.002 nan 8.300 nan 0.000 0.548 35 S N -0.655 115.162 115.700 0.196 0.000 2.619 35 S HA 0.028 4.498 4.470 -0.000 0.000 0.238 35 S C 1.610 176.224 174.600 0.023 0.000 1.068 35 S CA -0.467 57.793 58.200 0.100 0.000 0.926 35 S CB -0.068 63.093 63.200 -0.066 0.000 0.864 35 S HN 0.421 nan 8.310 nan 0.000 0.493 36 R N 0.891 121.244 120.500 -0.245 0.000 2.328 36 R HA 0.384 4.724 4.340 -0.000 0.000 0.206 36 R C 0.399 176.422 176.300 -0.461 0.000 0.990 36 R CA 0.487 56.367 56.100 -0.367 0.000 1.085 36 R CB -1.339 28.694 30.300 -0.446 0.000 0.998 36 R HN 0.437 nan 8.270 nan 0.000 0.484 37 F N -0.477 119.479 119.950 0.009 0.000 2.622 37 F HA 0.504 5.031 4.527 -0.000 0.000 0.288 37 F C 1.391 177.135 175.800 -0.093 0.000 1.120 37 F CA 0.550 58.485 58.000 -0.108 0.000 1.423 37 F CB 0.476 39.291 39.000 -0.308 0.000 1.127 37 F HN 0.315 nan 8.300 nan 0.000 0.588 38 G N -0.663 108.276 108.800 0.231 0.000 2.351 38 G HA2 0.082 4.042 3.960 -0.000 0.000 0.279 38 G HA3 0.082 4.042 3.960 -0.000 0.000 0.279 38 G C -1.710 173.380 174.900 0.317 0.000 1.297 38 G CA -1.002 44.227 45.100 0.216 0.000 0.886 38 G HN -0.097 nan 8.290 nan 0.000 0.493 39 Q N 0.081 120.042 119.800 0.268 0.000 2.304 39 Q HA 0.489 4.829 4.340 -0.000 0.000 0.260 39 Q C -0.383 175.761 176.000 0.240 0.000 0.965 39 Q CA -0.038 55.888 55.803 0.205 0.000 0.898 39 Q CB 0.511 29.329 28.738 0.134 0.000 1.196 39 Q HN 0.389 nan 8.270 nan 0.000 0.402 40 I N 4.212 124.823 120.570 0.068 0.000 2.392 40 I HA 0.127 4.296 4.170 -0.000 0.000 0.295 40 I C 0.714 176.790 176.117 -0.067 0.000 0.985 40 I CA -0.452 60.767 61.300 -0.136 0.000 1.221 40 I CB 1.273 39.123 38.000 -0.249 0.000 1.366 40 I HN 0.640 nan 8.210 nan 0.000 0.467 41 L N 2.368 123.534 121.223 -0.096 0.000 2.208 41 L HA 0.286 4.626 4.340 -0.000 0.000 0.196 41 L C 0.113 176.960 176.870 -0.038 0.000 1.130 41 L CA 0.979 55.791 54.840 -0.045 0.000 0.791 41 L CB 0.113 42.147 42.059 -0.041 0.000 0.969 41 L HN 0.633 nan 8.230 nan 0.000 0.468 42 D N -1.564 118.803 120.400 -0.054 0.000 2.736 42 D HA 0.455 5.095 4.640 -0.000 0.000 0.223 42 D C -1.355 174.924 176.300 -0.035 0.000 1.231 42 D CA -0.380 53.602 54.000 -0.029 0.000 0.818 42 D CB 1.948 42.737 40.800 -0.018 0.000 1.587 42 D HN -0.036 nan 8.370 nan 0.000 0.463 43 I N 2.534 123.096 120.570 -0.013 0.000 2.389 43 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 43 I C -0.660 175.470 176.117 0.023 0.000 0.999 43 I CA -0.864 60.431 61.300 -0.008 0.000 1.129 43 I CB 1.525 39.514 38.000 -0.019 0.000 1.288 43 I HN 0.147 nan 8.210 nan 0.000 0.444 44 L N 7.362 128.622 121.223 0.061 0.000 2.287 44 L HA 0.589 4.929 4.340 -0.000 0.000 0.287 44 L C -0.383 176.546 176.870 0.099 0.000 1.022 44 L CA -0.591 54.298 54.840 0.082 0.000 0.814 44 L CB 1.694 43.809 42.059 0.093 0.000 1.217 44 L HN 0.286 nan 8.230 nan 0.000 0.420 45 V N 2.538 122.488 119.914 0.060 0.000 2.588 45 V HA 0.553 4.673 4.120 -0.000 0.000 0.304 45 V C -0.126 175.993 176.094 0.043 0.000 1.042 45 V CA -0.512 61.813 62.300 0.043 0.000 0.877 45 V CB 2.147 33.982 31.823 0.020 0.000 0.996 45 V HN 0.835 nan 8.190 nan 0.000 0.425 46 S N 3.545 119.272 115.700 0.045 0.000 2.538 46 S HA 0.526 4.996 4.470 -0.000 0.000 0.288 46 S C 0.470 175.084 174.600 0.023 0.000 1.108 46 S CA -0.785 57.438 58.200 0.038 0.000 0.971 46 S CB 1.530 64.764 63.200 0.057 0.000 1.041 46 S HN 0.670 nan 8.310 nan 0.000 0.483 47 R N 1.746 122.256 120.500 0.015 0.000 2.317 47 R HA 0.123 4.463 4.340 -0.000 0.000 0.208 47 R C 0.815 177.121 176.300 0.010 0.000 0.914 47 R CA 0.098 56.203 56.100 0.007 0.000 1.060 47 R CB -0.528 29.772 30.300 0.001 0.000 1.015 47 R HN 0.754 nan 8.270 nan 0.000 0.498 48 S N 0.454 116.165 115.700 0.019 0.000 2.576 48 S HA -0.015 4.455 4.470 -0.000 0.000 0.272 48 S C 1.415 176.028 174.600 0.022 0.000 1.352 48 S CA -0.571 57.641 58.200 0.020 0.000 1.021 48 S CB 1.019 64.235 63.200 0.027 0.000 0.887 48 S HN 0.120 nan 8.310 nan 0.000 0.542 49 L N 0.873 122.108 121.223 0.020 0.000 2.081 49 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 49 L C 2.400 179.286 176.870 0.028 0.000 1.080 49 L CA 2.020 56.872 54.840 0.020 0.000 0.754 49 L CB -0.757 41.312 42.059 0.017 0.000 0.893 49 L HN 0.885 nan 8.230 nan 0.000 0.433 50 K N -1.486 118.936 120.400 0.037 0.000 2.167 50 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 50 K C 1.512 178.153 176.600 0.068 0.000 1.052 50 K CA 1.246 57.564 56.287 0.052 0.000 0.956 50 K CB 0.098 32.631 32.500 0.055 0.000 0.735 50 K HN 0.220 nan 8.250 nan 0.000 0.451 51 M N 1.503 121.140 119.600 0.061 0.000 2.313 51 M HA 0.134 4.614 4.480 -0.000 0.000 0.273 51 M C -0.502 175.812 176.300 0.025 0.000 1.049 51 M CA -0.049 55.293 55.300 0.070 0.000 1.004 51 M CB 0.426 33.086 32.600 0.099 0.000 1.461 51 M HN 0.019 nan 8.290 nan 0.000 0.514 52 R N 0.331 120.839 120.500 0.014 0.000 2.537 52 R HA 0.419 4.759 4.340 -0.000 0.000 0.280 52 R C 0.895 177.180 176.300 -0.024 0.000 1.058 52 R CA 0.800 56.897 56.100 -0.005 0.000 1.057 52 R CB -0.195 30.105 30.300 -0.001 0.000 0.973 52 R HN 0.316 nan 8.270 nan 0.000 0.438 53 G N 1.371 110.149 108.800 -0.037 0.000 2.153 53 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.252 53 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.252 53 G C -0.351 174.477 174.900 -0.120 0.000 0.994 53 G CA 0.464 45.532 45.100 -0.053 0.000 0.698 53 G HN 0.675 nan 8.290 nan 0.000 0.521 54 Q N -0.787 118.922 119.800 -0.153 0.000 2.347 54 Q HA 0.764 5.104 4.340 -0.000 0.000 0.271 54 Q C -0.284 175.535 176.000 -0.302 0.000 1.064 54 Q CA -0.103 55.511 55.803 -0.314 0.000 0.800 54 Q CB 2.462 31.018 28.738 -0.303 0.000 1.304 54 Q HN 1.023 nan 8.270 nan 0.000 0.438 55 A N 1.916 124.450 122.820 -0.477 0.000 2.520 55 A HA 0.797 5.117 4.320 -0.000 0.000 0.298 55 A C -1.783 175.494 177.584 -0.513 0.000 1.051 55 A CA -0.540 51.291 52.037 -0.344 0.000 0.690 55 A CB 0.992 19.851 19.000 -0.236 0.000 1.281 55 A HN 0.591 nan 8.150 nan 0.000 0.402 56 F N 1.105 120.983 119.950 -0.120 0.000 2.436 56 F HA 0.599 5.126 4.527 -0.000 0.000 0.340 56 F C 0.063 175.791 175.800 -0.120 0.000 1.113 56 F CA -0.528 57.421 58.000 -0.084 0.000 1.022 56 F CB 2.341 41.333 39.000 -0.013 0.000 1.128 56 F HN 0.284 nan 8.300 nan 0.000 0.466 57 V N 5.178 125.102 119.914 0.017 0.000 2.531 57 V HA 0.478 4.598 4.120 -0.000 0.000 0.301 57 V C -0.299 175.755 176.094 -0.066 0.000 1.034 57 V CA -0.759 61.470 62.300 -0.117 0.000 0.865 57 V CB 1.807 33.459 31.823 -0.285 0.000 0.995 57 V HN 0.512 nan 8.190 nan 0.000 0.424 58 I N 4.533 125.029 120.570 -0.124 0.000 2.404 58 I HA 0.565 4.735 4.170 -0.000 0.000 0.293 58 I C -0.681 175.340 176.117 -0.160 0.000 0.992 58 I CA -0.258 61.026 61.300 -0.027 0.000 1.149 58 I CB 1.464 39.473 38.000 0.016 0.000 1.315 58 I HN 0.338 nan 8.210 nan 0.000 0.446 59 F N 3.382 123.411 119.950 0.130 0.000 2.518 59 F HA 0.402 4.929 4.527 -0.000 0.000 0.338 59 F C 1.415 177.309 175.800 0.158 0.000 1.065 59 F CA -0.552 57.530 58.000 0.137 0.000 1.012 59 F CB 1.128 40.215 39.000 0.145 0.000 1.297 59 F HN 0.388 nan 8.300 nan 0.000 0.489 60 K N 0.315 120.939 120.400 0.373 0.000 2.025 60 K HA -0.009 4.311 4.320 -0.000 0.000 0.207 60 K C -0.237 176.543 176.600 0.301 0.000 1.049 60 K CA 1.636 58.052 56.287 0.215 0.000 0.933 60 K CB 0.062 32.664 32.500 0.171 0.000 0.714 60 K HN 0.652 nan 8.250 nan 0.000 0.438 61 E N -1.701 118.717 120.200 0.362 0.000 2.410 61 E HA 0.164 4.514 4.350 -0.000 0.000 0.269 61 E C 0.673 177.349 176.600 0.126 0.000 0.937 61 E CA -0.482 56.104 56.400 0.311 0.000 0.793 61 E CB 2.039 31.835 29.700 0.160 0.000 1.314 61 E HN -0.203 nan 8.360 nan 0.000 0.447 62 V N 0.554 120.418 119.914 -0.082 0.000 2.407 62 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 62 V C 2.218 178.270 176.094 -0.069 0.000 1.055 62 V CA 2.286 64.487 62.300 -0.164 0.000 1.049 62 V CB -0.882 30.815 31.823 -0.211 0.000 0.662 62 V HN 0.785 nan 8.190 nan 0.000 0.455 63 S N 0.356 116.030 115.700 -0.042 0.000 2.382 63 S HA -0.203 4.267 4.470 -0.000 0.000 0.228 63 S C 1.989 176.540 174.600 -0.083 0.000 1.027 63 S CA 1.750 59.926 58.200 -0.039 0.000 0.991 63 S CB -0.607 62.585 63.200 -0.013 0.000 0.823 63 S HN 0.533 nan 8.310 nan 0.000 0.469 64 S N 1.961 117.591 115.700 -0.117 0.000 2.428 64 S HA 0.290 4.760 4.470 -0.000 0.000 0.230 64 S C 2.190 176.330 174.600 -0.766 0.000 1.014 64 S CA 0.733 58.730 58.200 -0.338 0.000 0.957 64 S CB -0.501 62.575 63.200 -0.207 0.000 0.784 64 S HN 0.772 nan 8.310 nan 0.000 0.499 65 A N 1.357 123.956 122.820 -0.368 0.000 1.935 65 A HA 0.012 4.332 4.320 -0.000 0.000 0.214 65 A C 2.227 179.741 177.584 -0.117 0.000 1.178 65 A CA 1.437 53.362 52.037 -0.186 0.000 0.640 65 A CB -0.950 18.155 19.000 0.176 0.000 0.825 65 A HN 0.447 nan 8.150 nan 0.000 0.447 66 T N 0.431 114.962 114.554 -0.038 0.000 2.904 66 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 66 T C 1.907 176.553 174.700 -0.091 0.000 1.059 66 T CA 1.345 63.461 62.100 0.026 0.000 1.137 66 T CB -0.340 68.563 68.868 0.057 0.000 0.879 66 T HN 0.511 nan 8.240 nan 0.000 0.467 67 N N 1.672 120.284 118.700 -0.146 0.000 2.188 67 N HA 0.013 4.753 4.740 -0.000 0.000 0.184 67 N C 1.891 177.206 175.510 -0.326 0.000 1.018 67 N CA 1.324 54.320 53.050 -0.091 0.000 0.858 67 N CB -0.424 38.111 38.487 0.079 0.000 0.989 67 N HN 0.385 nan 8.380 nan 0.000 0.426 68 A N 0.042 122.369 122.820 -0.822 0.000 2.014 68 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 68 A C 2.178 179.496 177.584 -0.444 0.000 1.163 68 A CA 0.719 52.047 52.037 -1.182 0.000 0.652 68 A CB -0.599 17.809 19.000 -0.988 0.000 0.808 68 A HN 0.362 nan 8.150 nan 0.000 0.449 69 L N -1.046 119.991 121.223 -0.311 0.000 2.217 69 L HA -0.036 4.304 4.340 -0.000 0.000 0.211 69 L C 2.392 179.188 176.870 -0.124 0.000 1.107 69 L CA 1.549 56.251 54.840 -0.230 0.000 0.783 69 L CB -0.120 41.764 42.059 -0.293 0.000 0.919 69 L HN 0.304 nan 8.230 nan 0.000 0.442 70 R N -2.437 118.010 120.500 -0.088 0.000 2.142 70 R HA 0.094 4.434 4.340 -0.000 0.000 0.204 70 R C 2.371 178.682 176.300 0.019 0.000 1.059 70 R CA 0.861 56.948 56.100 -0.021 0.000 1.055 70 R CB -0.227 30.071 30.300 -0.003 0.000 0.976 70 R HN 0.244 nan 8.270 nan 0.000 0.483 71 S N 0.329 116.058 115.700 0.048 0.000 2.357 71 S HA 0.021 4.491 4.470 -0.000 0.000 0.221 71 S C 1.365 176.031 174.600 0.110 0.000 1.031 71 S CA 0.988 59.260 58.200 0.119 0.000 0.982 71 S CB 0.207 63.575 63.200 0.280 0.000 0.853 71 S HN 0.082 nan 8.310 nan 0.000 0.458 72 M N 2.036 121.694 119.600 0.098 0.000 2.859 72 M HA 0.335 4.815 4.480 -0.000 0.000 0.297 72 M C -0.120 176.270 176.300 0.150 0.000 1.268 72 M CA -0.040 55.319 55.300 0.098 0.000 1.003 72 M CB -0.179 32.430 32.600 0.015 0.000 1.308 72 M HN 0.306 nan 8.290 nan 0.000 0.502 73 Q N 0.701 120.560 119.800 0.099 0.000 2.286 73 Q HA 0.388 4.728 4.340 -0.000 0.000 0.267 73 Q C 1.008 177.078 176.000 0.116 0.000 1.028 73 Q CA 1.110 56.959 55.803 0.076 0.000 0.901 73 Q CB 0.359 29.116 28.738 0.032 0.000 1.183 73 Q HN 0.716 nan 8.270 nan 0.000 0.392 74 G N 4.182 113.052 108.800 0.117 0.000 2.246 74 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.273 74 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.273 74 G C -0.358 174.640 174.900 0.163 0.000 1.055 74 G CA 0.179 45.345 45.100 0.111 0.000 0.851 74 G HN 0.646 nan 8.290 nan 0.000 0.500 75 F N 1.330 121.337 119.950 0.096 0.000 2.495 75 F HA 0.518 5.045 4.527 -0.000 0.000 0.365 75 F C -1.645 174.250 175.800 0.157 0.000 1.090 75 F CA -2.450 55.624 58.000 0.122 0.000 1.235 75 F CB 0.948 40.043 39.000 0.158 0.000 1.119 75 F HN -0.015 nan 8.300 nan 0.000 0.562 76 P HA -0.025 nan 4.420 nan 0.000 0.264 76 P C -1.015 175.991 177.300 -0.490 0.000 1.537 76 P CA 0.361 63.187 63.100 -0.456 0.000 1.189 76 P CB -0.578 30.859 31.700 -0.439 0.000 1.687 77 F N 4.292 124.155 119.950 -0.145 0.000 2.390 77 F HA 0.266 4.793 4.527 -0.000 0.000 0.361 77 F C 0.176 176.093 175.800 0.194 0.000 1.124 77 F CA -0.499 57.587 58.000 0.145 0.000 1.149 77 F CB -0.252 38.975 39.000 0.379 0.000 1.160 77 F HN 0.258 nan 8.300 nan 0.000 0.501 78 Y N 4.948 125.045 120.300 -0.338 0.000 3.001 78 Y HA -0.297 4.253 4.550 -0.000 0.000 0.187 78 Y C 0.742 176.568 175.900 -0.123 0.000 1.462 78 Y CA 0.851 58.798 58.100 -0.255 0.000 0.936 78 Y CB -1.914 36.374 38.460 -0.288 0.000 1.337 78 Y HN 0.777 nan 8.280 nan 0.000 0.428 79 D N -1.783 118.588 120.400 -0.049 0.000 3.077 79 D HA -0.234 4.406 4.640 -0.000 0.000 0.217 79 D C -0.055 176.238 176.300 -0.013 0.000 1.162 79 D CA 1.798 55.775 54.000 -0.039 0.000 0.943 79 D CB -0.455 40.338 40.800 -0.012 0.000 1.122 79 D HN 0.616 nan 8.370 nan 0.000 0.413 80 K N -0.290 120.120 120.400 0.018 0.000 2.541 80 K HA 0.416 4.736 4.320 -0.000 0.000 0.250 80 K C -2.814 173.820 176.600 0.058 0.000 0.950 80 K CA -1.898 54.414 56.287 0.040 0.000 0.805 80 K CB 2.677 35.219 32.500 0.071 0.000 1.166 80 K HN -0.180 nan 8.250 nan 0.000 0.430 81 P HA 0.063 nan 4.420 nan 0.000 0.271 81 P C -0.686 176.655 177.300 0.069 0.000 1.218 81 P CA -0.067 63.055 63.100 0.037 0.000 0.780 81 P CB 0.499 32.206 31.700 0.012 0.000 0.901 82 M N 0.913 120.568 119.600 0.092 0.000 2.364 82 M HA 0.551 5.031 4.480 -0.000 0.000 0.334 82 M C -0.420 175.887 176.300 0.012 0.000 1.107 82 M CA -0.701 54.631 55.300 0.054 0.000 0.988 82 M CB 2.261 34.900 32.600 0.065 0.000 1.673 82 M HN 0.086 nan 8.290 nan 0.000 0.441 83 R N 3.265 123.748 120.500 -0.029 0.000 2.265 83 R HA 0.646 4.986 4.340 -0.000 0.000 0.314 83 R C -1.057 175.196 176.300 -0.079 0.000 1.053 83 R CA -0.204 55.875 56.100 -0.035 0.000 0.931 83 R CB 0.854 31.142 30.300 -0.020 0.000 1.024 83 R HN 0.727 nan 8.270 nan 0.000 0.457 84 I N 2.980 123.508 120.570 -0.071 0.000 2.389 84 I HA 0.268 4.438 4.170 -0.000 0.000 0.288 84 I C -0.196 175.852 176.117 -0.114 0.000 0.999 84 I CA -0.521 60.707 61.300 -0.120 0.000 1.129 84 I CB 1.709 39.625 38.000 -0.139 0.000 1.288 84 I HN 0.424 nan 8.210 nan 0.000 0.444 85 Q N 4.036 123.784 119.800 -0.087 0.000 2.451 85 Q HA 0.510 4.850 4.340 -0.000 0.000 0.281 85 Q C -1.521 174.437 176.000 -0.071 0.000 1.099 85 Q CA -1.021 54.748 55.803 -0.056 0.000 0.806 85 Q CB 2.832 31.622 28.738 0.087 0.000 1.419 85 Q HN 0.370 nan 8.270 nan 0.000 0.427 86 Y N 0.437 120.773 120.300 0.061 0.000 2.379 86 Y HA 0.298 4.848 4.550 -0.000 0.000 0.337 86 Y C 0.494 176.459 175.900 0.109 0.000 1.238 86 Y CA -0.334 57.809 58.100 0.072 0.000 1.405 86 Y CB 0.645 39.127 38.460 0.036 0.000 1.310 86 Y HN 0.611 nan 8.280 nan 0.000 0.569 87 A N 3.522 126.541 122.820 0.331 0.000 2.396 87 A HA 0.170 4.490 4.320 -0.000 0.000 0.279 87 A C 1.053 178.739 177.584 0.170 0.000 1.165 87 A CA -0.537 51.670 52.037 0.283 0.000 0.824 87 A CB 0.038 19.255 19.000 0.361 0.000 1.100 87 A HN 0.984 nan 8.150 nan 0.000 0.516 88 K N 1.251 121.710 120.400 0.098 0.000 2.097 88 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 88 K C 0.209 176.829 176.600 0.034 0.000 1.050 88 K CA 1.325 57.640 56.287 0.047 0.000 0.938 88 K CB -0.077 32.426 32.500 0.005 0.000 0.718 88 K HN 0.698 nan 8.250 nan 0.000 0.442 89 T N 1.903 116.478 114.554 0.036 0.000 2.799 89 T HA 0.133 4.483 4.350 -0.000 0.000 0.286 89 T C -0.382 174.331 174.700 0.020 0.000 0.973 89 T CA -0.707 61.401 62.100 0.014 0.000 1.035 89 T CB 1.273 70.137 68.868 -0.008 0.000 0.932 89 T HN -0.003 nan 8.240 nan 0.000 0.469 90 D N 2.275 122.682 120.400 0.013 0.000 2.382 90 D HA 0.166 4.806 4.640 -0.000 0.000 0.245 90 D C 0.390 176.677 176.300 -0.021 0.000 1.120 90 D CA 0.198 54.208 54.000 0.017 0.000 0.890 90 D CB 0.954 41.767 40.800 0.021 0.000 1.201 90 D HN 0.370 nan 8.370 nan 0.000 0.433 91 S N 0.971 116.655 115.700 -0.027 0.000 2.614 91 S HA 0.022 4.492 4.470 -0.000 0.000 0.265 91 S C 0.979 175.546 174.600 -0.055 0.000 1.303 91 S CA -0.738 57.417 58.200 -0.074 0.000 1.000 91 S CB 0.818 63.971 63.200 -0.079 0.000 0.935 91 S HN 0.370 nan 8.310 nan 0.000 0.551 92 D N 0.699 121.058 120.400 -0.068 0.000 2.312 92 D HA -0.035 4.605 4.640 -0.000 0.000 0.211 92 D C 1.627 177.902 176.300 -0.043 0.000 0.964 92 D CA 0.640 54.609 54.000 -0.050 0.000 0.877 92 D CB 0.013 40.781 40.800 -0.053 0.000 0.924 92 D HN 0.317 nan 8.370 nan 0.000 0.515 93 I N 0.955 121.497 120.570 -0.047 0.000 2.286 93 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 93 I C 2.278 178.368 176.117 -0.045 0.000 1.104 93 I CA 0.592 61.866 61.300 -0.043 0.000 1.397 93 I CB -0.659 37.314 38.000 -0.045 0.000 1.072 93 I HN -0.015 nan 8.210 nan 0.000 0.417 94 I N 1.474 122.017 120.570 -0.045 0.000 2.353 94 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 94 I C 2.791 178.889 176.117 -0.033 0.000 1.119 94 I CA 1.230 62.499 61.300 -0.052 0.000 1.417 94 I CB -1.597 36.384 38.000 -0.032 0.000 1.078 94 I HN 0.085 nan 8.210 nan 0.000 0.421 95 A N 1.020 123.826 122.820 -0.023 0.000 2.019 95 A HA -0.190 4.129 4.320 -0.000 0.000 0.219 95 A C 2.300 179.873 177.584 -0.018 0.000 1.164 95 A CA 1.360 53.387 52.037 -0.016 0.000 0.644 95 A CB -0.468 18.522 19.000 -0.016 0.000 0.805 95 A HN 0.379 nan 8.150 nan 0.000 0.449 96 K N -1.131 119.256 120.400 -0.023 0.000 2.288 96 K HA 0.100 4.420 4.320 -0.000 0.000 0.201 96 K C 1.756 178.344 176.600 -0.020 0.000 1.048 96 K CA 1.166 57.441 56.287 -0.020 0.000 0.956 96 K CB -0.129 32.358 32.500 -0.022 0.000 0.746 96 K HN 0.515 nan 8.250 nan 0.000 0.461 97 M N 0.223 119.808 119.600 -0.026 0.000 2.486 97 M HA 0.010 4.490 4.480 -0.000 0.000 0.264 97 M C 0.611 176.900 176.300 -0.019 0.000 1.125 97 M CA 0.778 56.062 55.300 -0.027 0.000 1.144 97 M CB 0.322 32.896 32.600 -0.043 0.000 1.353 97 M HN -0.074 nan 8.290 nan 0.000 0.466 98 K N 0.000 120.391 120.400 -0.016 0.000 2.780 98 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 98 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 98 K CB 0.000 32.501 32.500 0.002 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543